REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1j3w_1_A DATA FIRST_RESID 6 DATA SEQUENCE LVLYGAPYER AVEVLEETLR ETGARYALLI DRKGFVLAHK EALWAPKPPP DATA SEQUENCE LDTLATLVAG NAAATQALAK LLGEARFQEE VHQGERMGLY VDEAGEHALL DATA SEQUENCE VLVFDETAPL GKVKLHGKRA SEALARIAEE ALAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.930 176.870 0.101 0.000 1.165 6 L CA 0.000 54.866 54.840 0.044 0.000 0.813 6 L CB 0.000 42.101 42.059 0.070 0.000 0.961 7 V N 4.960 124.971 119.914 0.162 0.000 2.569 7 V HA 0.483 4.603 4.120 0.000 0.000 0.301 7 V C -0.369 175.922 176.094 0.329 0.000 1.044 7 V CA -0.497 61.970 62.300 0.278 0.000 0.874 7 V CB 1.751 33.708 31.823 0.223 0.000 1.002 7 V HN 0.684 nan 8.190 nan 0.000 0.424 8 L N 6.570 127.978 121.223 0.308 0.000 2.290 8 L HA 0.597 4.937 4.340 0.000 0.000 0.284 8 L C -0.692 176.349 176.870 0.286 0.000 1.078 8 L CA -0.226 54.754 54.840 0.235 0.000 0.815 8 L CB 0.624 42.855 42.059 0.287 0.000 1.162 8 L HN 0.806 nan 8.230 nan 0.000 0.435 9 Y N 1.442 121.800 120.300 0.096 0.000 2.609 9 Y HA 0.795 5.346 4.550 0.000 0.000 0.336 9 Y C 0.278 176.231 175.900 0.088 0.000 1.129 9 Y CA -0.568 57.542 58.100 0.016 0.000 1.040 9 Y CB 0.820 39.255 38.460 -0.042 0.000 1.310 9 Y HN 0.738 nan 8.280 nan 0.000 0.460 10 G N 0.922 109.857 108.800 0.225 0.000 2.539 10 G HA2 -0.022 3.938 3.960 0.000 0.000 0.256 10 G HA3 -0.022 3.938 3.960 0.000 0.000 0.256 10 G C 1.033 176.006 174.900 0.121 0.000 1.233 10 G CA 0.999 46.187 45.100 0.147 0.000 0.936 10 G HN 1.859 nan 8.290 nan 0.000 0.571 11 A N 0.419 123.270 122.820 0.052 0.000 1.892 11 A HA 0.057 4.378 4.320 0.000 0.000 0.218 11 A C 0.750 178.349 177.584 0.024 0.000 1.188 11 A CA 3.394 55.451 52.037 0.033 0.000 0.631 11 A CB -1.571 17.434 19.000 0.008 0.000 0.822 11 A HN 0.575 nan 8.150 nan 0.000 0.447 12 P HA -0.175 nan 4.420 nan 0.000 0.216 12 P C 1.463 178.791 177.300 0.047 0.000 1.150 12 P CA 1.324 64.425 63.100 0.002 0.000 0.837 12 P CB -0.170 31.505 31.700 -0.042 0.000 0.786 13 Y N 1.301 121.587 120.300 -0.025 0.000 2.145 13 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 13 Y C 2.073 177.971 175.900 -0.002 0.000 1.145 13 Y CA 1.634 59.737 58.100 0.004 0.000 1.148 13 Y CB -0.765 37.718 38.460 0.038 0.000 0.981 13 Y HN -0.024 nan 8.280 nan 0.000 0.507 14 E N -0.297 119.878 120.200 -0.040 0.000 2.085 14 E HA -0.237 4.113 4.350 0.000 0.000 0.194 14 E C 2.225 178.738 176.600 -0.146 0.000 0.994 14 E CA 1.168 57.495 56.400 -0.122 0.000 0.801 14 E CB -0.119 29.582 29.700 0.000 0.000 0.743 14 E HN 0.362 nan 8.360 nan 0.000 0.453 15 R N 0.419 120.869 120.500 -0.084 0.000 2.081 15 R HA -0.067 4.273 4.340 0.000 0.000 0.235 15 R C 2.238 178.483 176.300 -0.091 0.000 1.131 15 R CA 1.217 57.276 56.100 -0.067 0.000 0.960 15 R CB -0.850 29.430 30.300 -0.033 0.000 0.856 15 R HN 0.179 nan 8.270 nan 0.000 0.436 16 A N 0.707 123.456 122.820 -0.119 0.000 1.877 16 A HA -0.096 4.224 4.320 0.000 0.000 0.216 16 A C 2.506 179.990 177.584 -0.167 0.000 1.186 16 A CA 1.526 53.495 52.037 -0.114 0.000 0.620 16 A CB -0.608 18.336 19.000 -0.093 0.000 0.822 16 A HN 0.097 nan 8.150 nan 0.000 0.443 17 V N 0.368 120.097 119.914 -0.308 0.000 2.343 17 V HA -0.286 3.834 4.120 0.000 0.000 0.247 17 V C 2.402 178.400 176.094 -0.160 0.000 1.051 17 V CA 2.312 64.436 62.300 -0.293 0.000 1.036 17 V CB -0.906 30.650 31.823 -0.445 0.000 0.654 17 V HN 0.652 nan 8.190 nan 0.000 0.451 18 E N -0.168 119.952 120.200 -0.133 0.000 2.077 18 E HA -0.189 4.161 4.350 0.000 0.000 0.193 18 E C 2.260 178.826 176.600 -0.056 0.000 0.989 18 E CA 1.541 57.893 56.400 -0.079 0.000 0.800 18 E CB -0.278 29.384 29.700 -0.062 0.000 0.746 18 E HN 0.461 nan 8.360 nan 0.000 0.452 19 V N 1.676 121.559 119.914 -0.052 0.000 2.343 19 V HA -0.251 3.869 4.120 0.000 0.000 0.247 19 V C 2.314 178.397 176.094 -0.018 0.000 1.051 19 V CA 1.450 63.734 62.300 -0.026 0.000 1.036 19 V CB -0.441 31.374 31.823 -0.013 0.000 0.654 19 V HN 0.267 nan 8.190 nan 0.000 0.451 20 L N -0.428 120.778 121.223 -0.028 0.000 2.046 20 L HA -0.205 4.135 4.340 0.000 0.000 0.208 20 L C 2.575 179.440 176.870 -0.008 0.000 1.077 20 L CA 1.755 56.591 54.840 -0.008 0.000 0.747 20 L CB -0.701 41.349 42.059 -0.015 0.000 0.896 20 L HN 0.392 nan 8.230 nan 0.000 0.432 21 E N 0.216 120.399 120.200 -0.028 0.000 2.058 21 E HA -0.250 4.100 4.350 0.000 0.000 0.194 21 E C 2.098 178.688 176.600 -0.016 0.000 0.997 21 E CA 1.458 57.846 56.400 -0.021 0.000 0.801 21 E CB -0.075 29.605 29.700 -0.032 0.000 0.746 21 E HN 0.518 nan 8.360 nan 0.000 0.450 22 E N 0.000 120.186 120.200 -0.025 0.000 2.110 22 E HA -0.139 4.211 4.350 0.000 0.000 0.193 22 E C 2.119 178.691 176.600 -0.045 0.000 0.988 22 E CA 1.453 57.832 56.400 -0.035 0.000 0.804 22 E CB -0.023 29.657 29.700 -0.034 0.000 0.745 22 E HN 0.173 nan 8.360 nan 0.000 0.458 23 T N 1.424 115.965 114.554 -0.022 0.000 2.788 23 T HA -0.105 4.245 4.350 0.000 0.000 0.268 23 T C 1.926 176.617 174.700 -0.015 0.000 1.044 23 T CA 0.736 62.827 62.100 -0.014 0.000 1.139 23 T CB -0.143 68.740 68.868 0.024 0.000 0.867 23 T HN 0.085 nan 8.240 nan 0.000 0.454 24 L N 0.369 121.596 121.223 0.006 0.000 2.046 24 L HA -0.086 4.254 4.340 0.000 0.000 0.208 24 L C 2.936 179.829 176.870 0.037 0.000 1.077 24 L CA 1.399 56.257 54.840 0.031 0.000 0.747 24 L CB -0.464 41.614 42.059 0.031 0.000 0.896 24 L HN 0.159 nan 8.230 nan 0.000 0.432 25 R N -0.340 120.165 120.500 0.007 0.000 2.096 25 R HA -0.127 4.213 4.340 0.000 0.000 0.235 25 R C 2.159 178.415 176.300 -0.074 0.000 1.127 25 R CA 1.012 57.109 56.100 -0.006 0.000 0.968 25 R CB -0.172 30.115 30.300 -0.021 0.000 0.861 25 R HN 0.391 nan 8.270 nan 0.000 0.440 26 E N -0.247 119.859 120.200 -0.158 0.000 2.158 26 E HA -0.096 4.254 4.350 0.000 0.000 0.191 26 E C 1.955 178.418 176.600 -0.228 0.000 0.982 26 E CA 1.737 57.929 56.400 -0.347 0.000 0.823 26 E CB 0.103 29.373 29.700 -0.715 0.000 0.766 26 E HN 0.460 nan 8.360 nan 0.000 0.468 27 T N -3.489 111.007 114.554 -0.097 0.000 3.044 27 T HA 0.229 4.580 4.350 0.000 0.000 0.255 27 T C 1.612 176.298 174.700 -0.023 0.000 1.073 27 T CA 0.888 62.963 62.100 -0.042 0.000 1.125 27 T CB 0.490 69.323 68.868 -0.059 0.000 0.908 27 T HN 0.217 nan 8.240 nan 0.000 0.480 28 G N 1.544 110.365 108.800 0.034 0.000 2.157 28 G HA2 -0.017 3.943 3.960 0.000 0.000 0.248 28 G HA3 -0.017 3.943 3.960 0.000 0.000 0.248 28 G C 0.345 175.391 174.900 0.243 0.000 0.979 28 G CA 0.037 45.201 45.100 0.106 0.000 0.650 28 G HN 1.148 nan 8.290 nan 0.000 0.529 29 A N -0.394 122.525 122.820 0.165 0.000 2.386 29 A HA 0.724 5.044 4.320 0.000 0.000 0.246 29 A C 1.393 179.020 177.584 0.071 0.000 1.089 29 A CA 0.954 53.096 52.037 0.175 0.000 0.790 29 A CB 0.264 19.339 19.000 0.125 0.000 1.042 29 A HN 0.418 nan 8.150 nan 0.000 0.497 30 R N -0.871 119.515 120.500 -0.189 0.000 2.057 30 R HA 0.077 4.417 4.340 0.000 0.000 0.224 30 R C -0.634 175.174 176.300 -0.819 0.000 1.136 30 R CA 1.070 56.671 56.100 -0.832 0.000 0.968 30 R CB -0.082 29.390 30.300 -1.380 0.000 0.863 30 R HN 0.740 nan 8.270 nan 0.000 0.433 31 Y N -0.954 119.330 120.300 -0.028 0.000 2.477 31 Y HA 0.645 5.195 4.550 0.000 0.000 0.347 31 Y C -0.534 175.395 175.900 0.048 0.000 0.981 31 Y CA -1.748 56.344 58.100 -0.013 0.000 1.033 31 Y CB 1.886 40.329 38.460 -0.028 0.000 1.245 31 Y HN -0.030 nan 8.280 nan 0.000 0.455 32 A N 3.085 126.025 122.820 0.201 0.000 2.393 32 A HA 0.933 5.253 4.320 0.000 0.000 0.306 32 A C -1.847 175.827 177.584 0.149 0.000 1.050 32 A CA -0.627 51.503 52.037 0.155 0.000 0.724 32 A CB 0.922 19.986 19.000 0.106 0.000 1.248 32 A HN 0.610 nan 8.150 nan 0.000 0.424 33 L N 1.406 122.709 121.223 0.133 0.000 2.434 33 L HA 0.684 5.024 4.340 0.000 0.000 0.260 33 L C -0.892 176.035 176.870 0.095 0.000 0.983 33 L CA -0.445 54.465 54.840 0.117 0.000 0.820 33 L CB 2.016 44.130 42.059 0.091 0.000 1.361 33 L HN 0.650 nan 8.230 nan 0.000 0.410 34 L N 4.060 125.333 121.223 0.083 0.000 2.325 34 L HA 0.827 5.167 4.340 0.000 0.000 0.281 34 L C -0.759 176.155 176.870 0.073 0.000 1.004 34 L CA -0.200 54.687 54.840 0.078 0.000 0.823 34 L CB 1.173 43.276 42.059 0.073 0.000 1.236 34 L HN 0.586 nan 8.230 nan 0.000 0.415 35 I N 0.952 121.568 120.570 0.077 0.000 2.934 35 I HA 0.681 4.851 4.170 0.000 0.000 0.306 35 I C -1.041 175.148 176.117 0.120 0.000 1.110 35 I CA -0.842 60.507 61.300 0.081 0.000 1.019 35 I CB 2.147 40.180 38.000 0.055 0.000 1.227 35 I HN 0.637 nan 8.210 nan 0.000 0.434 36 D N 3.059 123.562 120.400 0.171 0.000 2.423 36 D HA 0.249 4.889 4.640 0.000 0.000 0.255 36 D C 0.457 176.837 176.300 0.134 0.000 1.174 36 D CA -0.599 53.504 54.000 0.172 0.000 1.008 36 D CB 0.896 41.821 40.800 0.208 0.000 1.101 36 D HN 0.613 nan 8.370 nan 0.000 0.516 37 R N -0.742 119.832 120.500 0.123 0.000 2.357 37 R HA -0.013 4.327 4.340 0.000 0.000 0.202 37 R C 0.668 177.018 176.300 0.083 0.000 1.047 37 R CA 0.617 56.775 56.100 0.095 0.000 1.034 37 R CB -0.029 30.329 30.300 0.096 0.000 0.875 37 R HN 0.261 nan 8.270 nan 0.000 0.473 38 K N -0.994 119.464 120.400 0.096 0.000 2.367 38 K HA 0.173 4.493 4.320 0.000 0.000 0.194 38 K C 0.943 177.601 176.600 0.097 0.000 1.027 38 K CA 0.618 56.955 56.287 0.083 0.000 1.075 38 K CB 1.006 33.549 32.500 0.072 0.000 0.845 38 K HN 0.246 nan 8.250 nan 0.000 0.529 39 G N 0.508 109.376 108.800 0.114 0.000 2.179 39 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 39 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 39 G C -0.220 174.762 174.900 0.137 0.000 0.990 39 G CA -0.324 44.835 45.100 0.099 0.000 0.646 39 G HN 0.251 nan 8.290 nan 0.000 0.517 40 F N 2.435 122.404 119.950 0.032 0.000 2.504 40 F HA 0.542 5.069 4.527 0.000 0.000 0.369 40 F C 0.678 176.512 175.800 0.056 0.000 1.082 40 F CA -0.626 57.397 58.000 0.037 0.000 1.216 40 F CB 1.125 40.148 39.000 0.038 0.000 1.108 40 F HN 0.029 nan 8.300 nan 0.000 0.554 41 V N 9.083 128.651 119.914 -0.576 0.000 2.405 41 V HA 0.007 4.127 4.120 0.000 0.000 0.264 41 V C 1.055 176.823 176.094 -0.543 0.000 1.048 41 V CA 0.057 62.121 62.300 -0.393 0.000 0.966 41 V CB 0.659 32.343 31.823 -0.232 0.000 1.015 41 V HN 0.888 nan 8.190 nan 0.000 0.477 42 L N 4.066 125.195 121.223 -0.156 0.000 2.162 42 L HA 0.413 4.753 4.340 0.000 0.000 0.205 42 L C 0.973 177.933 176.870 0.150 0.000 1.086 42 L CA 1.081 55.942 54.840 0.035 0.000 0.778 42 L CB -0.020 42.139 42.059 0.167 0.000 0.928 42 L HN 0.765 nan 8.230 nan 0.000 0.446 43 A N -0.919 121.973 122.820 0.120 0.000 2.594 43 A HA 0.623 4.943 4.320 0.000 0.000 0.296 43 A C -1.633 176.009 177.584 0.096 0.000 1.061 43 A CA -0.534 51.574 52.037 0.118 0.000 0.689 43 A CB 0.889 19.890 19.000 0.002 0.000 1.280 43 A HN 0.402 nan 8.150 nan 0.000 0.406 44 H N -0.437 118.646 119.070 0.021 0.000 3.046 44 H HA 0.885 5.441 4.556 0.000 0.000 0.363 44 H C -1.379 173.952 175.328 0.004 0.000 1.203 44 H CA -0.909 55.144 56.048 0.007 0.000 1.169 44 H CB 1.398 31.155 29.762 -0.008 0.000 1.851 44 H HN 0.418 nan 8.280 nan 0.000 0.546 45 K N 1.851 122.332 120.400 0.134 0.000 2.527 45 K HA 0.406 4.726 4.320 0.000 0.000 0.260 45 K C -1.156 175.531 176.600 0.145 0.000 0.937 45 K CA -0.722 55.612 56.287 0.079 0.000 0.826 45 K CB 2.627 35.128 32.500 0.001 0.000 1.359 45 K HN 0.830 nan 8.250 nan 0.000 0.434 46 E N 0.410 120.681 120.200 0.119 0.000 2.256 46 E HA 0.583 4.933 4.350 0.000 0.000 0.267 46 E C -0.935 175.646 176.600 -0.031 0.000 0.892 46 E CA -0.832 55.646 56.400 0.131 0.000 0.775 46 E CB 1.802 31.616 29.700 0.190 0.000 1.207 46 E HN 0.615 nan 8.360 nan 0.000 0.420 47 A N 2.073 124.766 122.820 -0.213 0.000 2.440 47 A HA 0.135 4.455 4.320 0.000 0.000 0.251 47 A C 0.857 178.220 177.584 -0.368 0.000 1.089 47 A CA -0.248 51.560 52.037 -0.380 0.000 0.779 47 A CB 0.120 18.598 19.000 -0.869 0.000 1.022 47 A HN 0.760 nan 8.150 nan 0.000 0.492 48 L N 3.475 124.607 121.223 -0.152 0.000 2.079 48 L HA -0.137 4.203 4.340 0.000 0.000 0.210 48 L C 2.191 179.050 176.870 -0.019 0.000 1.081 48 L CA 2.321 57.134 54.840 -0.044 0.000 0.752 48 L CB -0.583 41.504 42.059 0.046 0.000 0.896 48 L HN 0.953 nan 8.230 nan 0.000 0.433 49 W N -0.305 121.005 121.300 0.018 0.000 2.519 49 W HA 0.281 4.941 4.660 0.000 0.000 0.266 49 W C 0.705 177.234 176.519 0.016 0.000 1.253 49 W CA 0.082 57.434 57.345 0.011 0.000 1.274 49 W CB -1.121 28.337 29.460 -0.003 0.000 1.114 49 W HN 0.272 nan 8.180 nan 0.000 0.596 50 A N 3.583 125.994 122.820 -0.681 0.000 2.322 50 A HA 0.457 4.777 4.320 0.000 0.000 0.269 50 A C -1.613 175.893 177.584 -0.130 0.000 1.094 50 A CA -1.247 50.424 52.037 -0.611 0.000 0.807 50 A CB -0.266 18.052 19.000 -1.138 0.000 1.047 50 A HN -0.013 nan 8.150 nan 0.000 0.487 51 P HA 0.144 nan 4.420 nan 0.000 0.275 51 P C -0.538 176.817 177.300 0.091 0.000 1.266 51 P CA -0.602 62.536 63.100 0.064 0.000 0.793 51 P CB 0.426 32.175 31.700 0.081 0.000 1.074 52 K N 1.507 121.924 120.400 0.029 0.000 2.484 52 K HA 0.069 4.389 4.320 0.000 0.000 0.280 52 K C -1.743 174.788 176.600 -0.115 0.000 1.013 52 K CA -0.924 55.340 56.287 -0.038 0.000 1.029 52 K CB -0.284 32.188 32.500 -0.046 0.000 0.902 52 K HN 0.338 nan 8.250 nan 0.000 0.481 53 P HA 0.212 nan 4.420 nan 0.000 0.276 53 P C -2.587 174.476 177.300 -0.394 0.000 1.261 53 P CA -1.302 61.336 63.100 -0.769 0.000 0.800 53 P CB 0.211 31.023 31.700 -1.479 0.000 1.066 54 P HA 0.191 nan 4.420 nan 0.000 0.274 54 P C -2.306 174.866 177.300 -0.212 0.000 1.256 54 P CA -1.641 61.348 63.100 -0.185 0.000 0.795 54 P CB -1.272 30.354 31.700 -0.124 0.000 1.038 55 P HA 0.017 nan 4.420 nan 0.000 0.258 55 P C 1.154 178.351 177.300 -0.172 0.000 1.187 55 P CA 0.420 63.428 63.100 -0.152 0.000 0.767 55 P CB 0.370 32.008 31.700 -0.103 0.000 0.770 56 L N 2.170 123.257 121.223 -0.227 0.000 2.141 56 L HA -0.142 4.198 4.340 0.000 0.000 0.209 56 L C 1.922 178.692 176.870 -0.167 0.000 1.094 56 L CA 1.411 56.108 54.840 -0.238 0.000 0.763 56 L CB -0.615 41.215 42.059 -0.380 0.000 0.908 56 L HN 0.298 nan 8.230 nan 0.000 0.437 57 D N -0.516 119.797 120.400 -0.144 0.000 2.144 57 D HA -0.126 4.514 4.640 0.000 0.000 0.200 57 D C 2.147 178.409 176.300 -0.064 0.000 0.978 57 D CA 1.542 55.485 54.000 -0.094 0.000 0.833 57 D CB -0.101 40.657 40.800 -0.071 0.000 0.961 57 D HN 0.280 nan 8.370 nan 0.000 0.470 58 T N 1.658 116.170 114.554 -0.071 0.000 2.708 58 T HA -0.135 4.215 4.350 0.000 0.000 0.266 58 T C 1.978 176.646 174.700 -0.053 0.000 1.037 58 T CA 0.515 62.583 62.100 -0.054 0.000 1.146 58 T CB -0.335 68.498 68.868 -0.059 0.000 0.865 58 T HN 0.039 nan 8.240 nan 0.000 0.435 59 L N 1.678 122.859 121.223 -0.070 0.000 2.012 59 L HA 0.010 4.350 4.340 0.000 0.000 0.210 59 L C 2.608 179.453 176.870 -0.042 0.000 1.073 59 L CA 2.083 56.887 54.840 -0.060 0.000 0.748 59 L CB -1.135 40.880 42.059 -0.072 0.000 0.891 59 L HN 0.223 nan 8.230 nan 0.000 0.431 60 A N -1.601 121.194 122.820 -0.043 0.000 1.902 60 A HA -0.211 4.109 4.320 0.000 0.000 0.217 60 A C 2.279 179.861 177.584 -0.003 0.000 1.181 60 A CA 2.361 54.386 52.037 -0.020 0.000 0.623 60 A CB -1.283 17.699 19.000 -0.029 0.000 0.818 60 A HN 0.537 nan 8.150 nan 0.000 0.443 61 T N 0.403 114.953 114.554 -0.006 0.000 2.746 61 T HA -0.074 4.276 4.350 0.000 0.000 0.267 61 T C 1.784 176.483 174.700 -0.002 0.000 1.039 61 T CA 1.472 63.576 62.100 0.006 0.000 1.142 61 T CB -0.350 68.520 68.868 0.004 0.000 0.866 61 T HN 0.370 nan 8.240 nan 0.000 0.444 62 L N 0.557 121.769 121.223 -0.017 0.000 2.093 62 L HA -0.040 4.300 4.340 0.000 0.000 0.208 62 L C 2.619 179.470 176.870 -0.032 0.000 1.085 62 L CA 0.681 55.506 54.840 -0.027 0.000 0.755 62 L CB -0.549 41.486 42.059 -0.040 0.000 0.904 62 L HN 0.144 nan 8.230 nan 0.000 0.435 63 V N 0.134 120.030 119.914 -0.029 0.000 2.358 63 V HA -0.272 3.848 4.120 0.000 0.000 0.246 63 V C 2.747 178.840 176.094 -0.002 0.000 1.047 63 V CA 1.798 64.081 62.300 -0.028 0.000 1.035 63 V CB -0.748 31.067 31.823 -0.013 0.000 0.658 63 V HN 0.473 nan 8.190 nan 0.000 0.452 64 A N 0.434 123.262 122.820 0.013 0.000 1.933 64 A HA -0.084 4.236 4.320 0.000 0.000 0.218 64 A C 2.410 180.009 177.584 0.025 0.000 1.175 64 A CA 1.889 53.944 52.037 0.029 0.000 0.628 64 A CB -1.162 17.863 19.000 0.041 0.000 0.814 64 A HN 0.527 nan 8.150 nan 0.000 0.444 65 G N 0.020 108.829 108.800 0.015 0.000 2.418 65 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 65 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 65 G C 1.469 176.379 174.900 0.017 0.000 1.158 65 G CA 1.329 46.437 45.100 0.014 0.000 0.771 65 G HN 0.661 nan 8.290 nan 0.000 0.545 66 N N 0.923 119.627 118.700 0.007 0.000 2.142 66 N HA 0.021 4.761 4.740 0.000 0.000 0.186 66 N C 2.365 177.907 175.510 0.053 0.000 1.023 66 N CA 1.595 54.655 53.050 0.017 0.000 0.852 66 N CB -0.338 38.130 38.487 -0.031 0.000 0.998 66 N HN 0.221 nan 8.380 nan 0.000 0.424 67 A N 0.101 122.950 122.820 0.048 0.000 1.940 67 A HA 0.003 4.323 4.320 0.000 0.000 0.219 67 A C 2.290 179.911 177.584 0.062 0.000 1.176 67 A CA 1.859 53.935 52.037 0.066 0.000 0.631 67 A CB -1.115 17.916 19.000 0.052 0.000 0.814 67 A HN 0.485 nan 8.150 nan 0.000 0.446 68 A N -0.466 122.382 122.820 0.047 0.000 1.898 68 A HA 0.327 4.647 4.320 0.000 0.000 0.214 68 A C 2.463 180.071 177.584 0.041 0.000 1.183 68 A CA 1.587 53.647 52.037 0.037 0.000 0.622 68 A CB -0.883 18.135 19.000 0.030 0.000 0.824 68 A HN 0.987 nan 8.150 nan 0.000 0.444 69 A N -0.025 122.824 122.820 0.049 0.000 1.930 69 A HA -0.080 4.240 4.320 0.000 0.000 0.217 69 A C 2.287 179.919 177.584 0.081 0.000 1.175 69 A CA 2.257 54.327 52.037 0.055 0.000 0.627 69 A CB -1.264 17.766 19.000 0.050 0.000 0.815 69 A HN 0.756 nan 8.150 nan 0.000 0.443 70 T N -2.637 111.991 114.554 0.123 0.000 3.160 70 T HA -0.000 4.350 4.350 0.000 0.000 0.257 70 T C 1.513 176.299 174.700 0.143 0.000 1.147 70 T CA 0.926 63.152 62.100 0.209 0.000 1.064 70 T CB -0.237 68.842 68.868 0.351 0.000 0.949 70 T HN 0.591 nan 8.240 nan 0.000 0.526 71 Q N 0.573 120.397 119.800 0.039 0.000 2.224 71 Q HA 0.064 4.404 4.340 0.000 0.000 0.203 71 Q C 2.695 178.650 176.000 -0.075 0.000 0.970 71 Q CA 1.255 57.019 55.803 -0.065 0.000 0.865 71 Q CB -0.363 28.350 28.738 -0.042 0.000 0.922 71 Q HN 0.770 nan 8.270 nan 0.000 0.445 72 A N 0.946 123.759 122.820 -0.012 0.000 1.877 72 A HA -0.163 4.157 4.320 0.000 0.000 0.216 72 A C 2.044 179.625 177.584 -0.006 0.000 1.186 72 A CA 1.019 53.052 52.037 -0.007 0.000 0.620 72 A CB -0.631 18.380 19.000 0.018 0.000 0.822 72 A HN 0.285 nan 8.150 nan 0.000 0.443 73 L N -0.806 120.447 121.223 0.049 0.000 2.017 73 L HA -0.205 4.136 4.340 0.000 0.000 0.208 73 L C 3.137 179.998 176.870 -0.016 0.000 1.073 73 L CA 1.094 56.001 54.840 0.112 0.000 0.745 73 L CB -0.499 41.744 42.059 0.306 0.000 0.894 73 L HN 0.453 nan 8.230 nan 0.000 0.432 74 A N 0.068 122.673 122.820 -0.359 0.000 1.883 74 A HA -0.253 4.067 4.320 0.000 0.000 0.217 74 A C 2.294 179.674 177.584 -0.340 0.000 1.186 74 A CA 1.913 53.460 52.037 -0.817 0.000 0.624 74 A CB -0.410 17.876 19.000 -1.189 0.000 0.822 74 A HN 0.329 nan 8.150 nan 0.000 0.444 75 K N -0.999 119.272 120.400 -0.215 0.000 2.147 75 K HA -0.072 4.248 4.320 0.000 0.000 0.205 75 K C 1.829 178.386 176.600 -0.073 0.000 1.049 75 K CA 1.205 57.418 56.287 -0.122 0.000 0.936 75 K CB -0.315 32.133 32.500 -0.085 0.000 0.722 75 K HN 0.377 nan 8.250 nan 0.000 0.446 76 L N 1.065 122.258 121.223 -0.050 0.000 2.131 76 L HA -0.109 4.232 4.340 0.000 0.000 0.210 76 L C 1.496 178.360 176.870 -0.009 0.000 1.092 76 L CA 1.538 56.368 54.840 -0.015 0.000 0.759 76 L CB -0.041 42.024 42.059 0.009 0.000 0.903 76 L HN 0.123 nan 8.230 nan 0.000 0.435 77 L N -0.969 120.243 121.223 -0.018 0.000 2.611 77 L HA 0.296 4.636 4.340 0.000 0.000 0.229 77 L C 1.406 178.264 176.870 -0.020 0.000 1.137 77 L CA 0.500 55.342 54.840 0.003 0.000 0.901 77 L CB -0.605 41.484 42.059 0.051 0.000 1.098 77 L HN 0.471 nan 8.230 nan 0.000 0.456 78 G N -0.163 108.610 108.800 -0.044 0.000 2.141 78 G HA2 -0.196 3.764 3.960 0.000 0.000 0.242 78 G HA3 -0.196 3.764 3.960 0.000 0.000 0.242 78 G C 0.058 174.920 174.900 -0.063 0.000 0.982 78 G CA -0.245 44.830 45.100 -0.043 0.000 0.662 78 G HN 0.341 nan 8.290 nan 0.000 0.527 79 E N -0.589 119.543 120.200 -0.113 0.000 2.202 79 E HA 0.675 5.025 4.350 0.000 0.000 0.272 79 E C 1.214 177.711 176.600 -0.171 0.000 0.951 79 E CA -0.109 56.205 56.400 -0.144 0.000 0.813 79 E CB 1.597 31.168 29.700 -0.216 0.000 1.151 79 E HN 0.375 nan 8.360 nan 0.000 0.398 80 A N 3.103 125.843 122.820 -0.132 0.000 1.898 80 A HA -0.101 4.220 4.320 0.000 0.000 0.216 80 A C 0.892 178.379 177.584 -0.162 0.000 1.181 80 A CA 1.435 53.403 52.037 -0.116 0.000 0.620 80 A CB -0.017 18.938 19.000 -0.075 0.000 0.819 80 A HN 0.650 nan 8.150 nan 0.000 0.442 81 R N -3.821 116.555 120.500 -0.205 0.000 2.741 81 R HA 0.470 4.810 4.340 0.000 0.000 0.276 81 R C -1.849 174.303 176.300 -0.247 0.000 1.028 81 R CA -0.888 55.064 56.100 -0.248 0.000 0.865 81 R CB 0.119 30.362 30.300 -0.095 0.000 1.268 81 R HN -0.031 nan 8.270 nan 0.000 0.475 82 F N 1.655 121.604 119.950 -0.003 0.000 2.420 82 F HA 0.255 4.783 4.527 0.000 0.000 0.352 82 F C 1.356 177.147 175.800 -0.015 0.000 1.108 82 F CA -0.367 57.629 58.000 -0.007 0.000 1.162 82 F CB 1.664 40.662 39.000 -0.004 0.000 1.118 82 F HN 0.583 nan 8.300 nan 0.000 0.510 83 Q N 0.677 120.578 119.800 0.168 0.000 2.269 83 Q HA 0.010 4.350 4.340 0.000 0.000 0.201 83 Q C 0.124 176.146 176.000 0.037 0.000 0.946 83 Q CA 0.851 56.700 55.803 0.076 0.000 0.877 83 Q CB 0.241 29.010 28.738 0.051 0.000 0.963 83 Q HN 0.671 nan 8.270 nan 0.000 0.472 84 E N 0.205 120.428 120.200 0.038 0.000 2.272 84 E HA 0.326 4.676 4.350 0.000 0.000 0.269 84 E C -1.272 175.275 176.600 -0.087 0.000 0.877 84 E CA -0.319 56.039 56.400 -0.071 0.000 0.755 84 E CB 1.284 30.968 29.700 -0.026 0.000 1.192 84 E HN -0.002 nan 8.360 nan 0.000 0.422 85 E N 2.043 122.150 120.200 -0.155 0.000 2.314 85 E HA 0.451 4.801 4.350 0.000 0.000 0.272 85 E C -1.452 175.118 176.600 -0.051 0.000 0.884 85 E CA -0.938 55.396 56.400 -0.110 0.000 0.753 85 E CB 2.691 32.398 29.700 0.012 0.000 1.213 85 E HN 0.180 nan 8.360 nan 0.000 0.432 86 V N 2.451 122.329 119.914 -0.061 0.000 2.531 86 V HA 0.344 4.464 4.120 0.000 0.000 0.301 86 V C -1.245 174.790 176.094 -0.098 0.000 1.034 86 V CA -0.834 61.523 62.300 0.094 0.000 0.865 86 V CB 1.548 33.471 31.823 0.167 0.000 0.995 86 V HN 0.655 nan 8.190 nan 0.000 0.424 87 H N 2.813 121.927 119.070 0.073 0.000 2.589 87 H HA 0.679 5.235 4.556 0.000 0.000 0.335 87 H C -0.475 174.854 175.328 0.002 0.000 1.019 87 H CA -0.381 55.678 56.048 0.019 0.000 1.213 87 H CB 1.745 31.503 29.762 -0.006 0.000 1.472 87 H HN 0.583 nan 8.280 nan 0.000 0.508 88 Q N 2.216 122.062 119.800 0.076 0.000 2.330 88 Q HA 0.579 4.919 4.340 0.000 0.000 0.269 88 Q C -0.187 175.821 176.000 0.013 0.000 1.022 88 Q CA -0.664 55.156 55.803 0.029 0.000 0.796 88 Q CB 1.633 30.409 28.738 0.062 0.000 1.271 88 Q HN 0.858 nan 8.270 nan 0.000 0.450 89 G N 1.743 110.531 108.800 -0.020 0.000 2.736 89 G HA2 0.205 4.165 3.960 0.000 0.000 0.229 89 G HA3 0.205 4.165 3.960 0.000 0.000 0.229 89 G C 0.053 174.949 174.900 -0.007 0.000 1.380 89 G CA -0.310 44.783 45.100 -0.011 0.000 1.040 89 G HN 0.670 nan 8.290 nan 0.000 0.568 90 E N -0.282 119.915 120.200 -0.004 0.000 2.107 90 E HA -0.016 4.334 4.350 0.000 0.000 0.191 90 E C 2.364 178.966 176.600 0.002 0.000 0.982 90 E CA 0.863 57.264 56.400 0.003 0.000 0.809 90 E CB 0.241 29.943 29.700 0.004 0.000 0.756 90 E HN 0.419 nan 8.360 nan 0.000 0.459 91 R N -1.478 119.018 120.500 -0.008 0.000 2.383 91 R HA 0.241 4.581 4.340 0.000 0.000 0.205 91 R C 0.547 176.826 176.300 -0.034 0.000 0.875 91 R CA 0.043 56.141 56.100 -0.004 0.000 1.039 91 R CB 0.626 30.931 30.300 0.007 0.000 1.267 91 R HN 0.009 nan 8.270 nan 0.000 0.635 92 M N 0.359 119.915 119.600 -0.074 0.000 2.508 92 M HA 0.481 4.961 4.480 0.000 0.000 0.327 92 M C 0.103 176.221 176.300 -0.302 0.000 1.160 92 M CA -0.805 54.395 55.300 -0.166 0.000 0.980 92 M CB 1.671 34.208 32.600 -0.105 0.000 1.693 92 M HN 0.099 nan 8.290 nan 0.000 0.452 93 G N 1.331 109.716 108.800 -0.692 0.000 2.574 93 G HA2 0.774 4.734 3.960 0.000 0.000 0.299 93 G HA3 0.774 4.734 3.960 0.000 0.000 0.299 93 G C -2.261 172.124 174.900 -0.858 0.000 1.298 93 G CA -0.455 44.055 45.100 -0.983 0.000 0.952 93 G HN 0.576 nan 8.290 nan 0.000 0.477 94 L N 0.634 121.714 121.223 -0.239 0.000 2.410 94 L HA 0.745 5.085 4.340 0.000 0.000 0.270 94 L C -1.807 175.314 176.870 0.418 0.000 0.983 94 L CA -1.109 53.795 54.840 0.106 0.000 0.822 94 L CB 1.938 44.029 42.059 0.052 0.000 1.285 94 L HN 0.580 nan 8.230 nan 0.000 0.409 95 Y N 4.911 125.429 120.300 0.363 0.000 2.350 95 Y HA 0.794 5.344 4.550 0.000 0.000 0.338 95 Y C -1.520 174.492 175.900 0.186 0.000 0.961 95 Y CA -0.742 57.532 58.100 0.289 0.000 1.100 95 Y CB 1.772 40.386 38.460 0.256 0.000 1.179 95 Y HN 0.383 nan 8.280 nan 0.000 0.454 96 V N 5.944 125.609 119.914 -0.416 0.000 2.638 96 V HA 0.408 4.528 4.120 0.000 0.000 0.306 96 V C -1.332 174.462 176.094 -0.499 0.000 1.052 96 V CA -0.668 61.453 62.300 -0.299 0.000 0.885 96 V CB 1.840 33.615 31.823 -0.080 0.000 0.999 96 V HN 0.819 nan 8.190 nan 0.000 0.424 97 D N 1.934 122.145 120.400 -0.315 0.000 2.732 97 D HA 0.389 5.029 4.640 0.000 0.000 0.229 97 D C -0.526 175.752 176.300 -0.036 0.000 1.152 97 D CA -0.525 53.361 54.000 -0.190 0.000 0.854 97 D CB 2.219 42.956 40.800 -0.106 0.000 1.590 97 D HN 0.582 nan 8.370 nan 0.000 0.468 98 E N 0.891 121.085 120.200 -0.010 0.000 2.376 98 E HA 0.417 4.767 4.350 0.000 0.000 0.266 98 E C -0.681 175.935 176.600 0.027 0.000 1.009 98 E CA -0.144 56.263 56.400 0.010 0.000 0.902 98 E CB 1.052 30.755 29.700 0.004 0.000 0.972 98 E HN 0.370 nan 8.360 nan 0.000 0.439 99 A N 3.725 126.565 122.820 0.034 0.000 3.047 99 A HA 0.568 4.888 4.320 0.000 0.000 0.337 99 A C 0.375 177.979 177.584 0.032 0.000 1.143 99 A CA 0.237 52.300 52.037 0.044 0.000 0.905 99 A CB -0.139 18.897 19.000 0.060 0.000 1.088 99 A HN 0.757 nan 8.150 nan 0.000 0.488 100 G N 0.410 109.216 108.800 0.010 0.000 2.685 100 G HA2 -0.118 3.843 3.960 0.000 0.000 0.387 100 G HA3 -0.118 3.843 3.960 0.000 0.000 0.387 100 G C 0.208 175.061 174.900 -0.079 0.000 1.324 100 G CA -0.097 44.992 45.100 -0.018 0.000 0.878 100 G HN 0.330 nan 8.290 nan 0.000 0.527 101 E N 0.090 120.171 120.200 -0.198 0.000 2.418 101 E HA -0.014 4.336 4.350 0.000 0.000 0.197 101 E C 1.343 177.635 176.600 -0.514 0.000 1.026 101 E CA 1.242 57.408 56.400 -0.390 0.000 0.862 101 E CB -0.026 29.334 29.700 -0.566 0.000 0.799 101 E HN 0.637 nan 8.360 nan 0.000 0.518 102 H N -1.429 117.661 119.070 0.034 0.000 2.923 102 H HA 0.562 5.118 4.556 0.000 0.000 0.268 102 H C 0.230 175.591 175.328 0.054 0.000 1.148 102 H CA 0.174 56.246 56.048 0.041 0.000 1.146 102 H CB 0.902 30.687 29.762 0.039 0.000 1.607 102 H HN 0.014 nan 8.280 nan 0.000 0.566 103 A N 0.965 123.856 122.820 0.118 0.000 2.569 103 A HA 0.741 5.061 4.320 0.000 0.000 0.290 103 A C -1.388 176.239 177.584 0.072 0.000 1.136 103 A CA -0.624 51.478 52.037 0.108 0.000 0.710 103 A CB 1.646 20.715 19.000 0.114 0.000 1.303 103 A HN 0.139 nan 8.150 nan 0.000 0.413 104 L N 0.554 121.821 121.223 0.072 0.000 2.431 104 L HA 0.547 4.887 4.340 0.000 0.000 0.266 104 L C -1.171 175.738 176.870 0.065 0.000 0.978 104 L CA -0.762 54.111 54.840 0.054 0.000 0.822 104 L CB 2.007 44.093 42.059 0.045 0.000 1.310 104 L HN 0.690 nan 8.230 nan 0.000 0.409 105 L N 3.739 125.002 121.223 0.067 0.000 2.289 105 L HA 0.667 5.008 4.340 0.000 0.000 0.285 105 L C -0.841 176.095 176.870 0.110 0.000 1.049 105 L CA -0.066 54.834 54.840 0.101 0.000 0.804 105 L CB 1.620 43.762 42.059 0.138 0.000 1.195 105 L HN 0.306 nan 8.230 nan 0.000 0.428 106 V N 6.597 126.590 119.914 0.132 0.000 2.487 106 V HA 0.504 4.624 4.120 0.000 0.000 0.298 106 V C -0.278 175.944 176.094 0.214 0.000 1.028 106 V CA -0.545 61.846 62.300 0.151 0.000 0.860 106 V CB 1.623 33.508 31.823 0.103 0.000 0.991 106 V HN 0.635 nan 8.190 nan 0.000 0.427 107 L N 5.071 126.477 121.223 0.305 0.000 2.356 107 L HA 0.673 5.013 4.340 0.000 0.000 0.277 107 L C -0.835 176.262 176.870 0.377 0.000 0.996 107 L CA -0.801 54.233 54.840 0.324 0.000 0.822 107 L CB 2.250 44.508 42.059 0.332 0.000 1.256 107 L HN 0.349 nan 8.230 nan 0.000 0.413 108 V N 3.953 124.041 119.914 0.289 0.000 2.417 108 V HA 0.548 4.668 4.120 0.000 0.000 0.291 108 V C -0.460 175.740 176.094 0.177 0.000 1.024 108 V CA -0.466 61.952 62.300 0.196 0.000 0.861 108 V CB 1.313 33.282 31.823 0.243 0.000 0.985 108 V HN 0.577 nan 8.190 nan 0.000 0.436 109 F N 2.124 122.096 119.950 0.037 0.000 2.643 109 F HA 0.940 5.467 4.527 0.000 0.000 0.314 109 F C -0.593 175.236 175.800 0.049 0.000 1.096 109 F CA -1.127 56.888 58.000 0.025 0.000 0.953 109 F CB 1.476 40.504 39.000 0.046 0.000 1.345 109 F HN 0.523 nan 8.300 nan 0.000 0.468 110 D N -0.743 119.800 120.400 0.238 0.000 2.666 110 D HA 0.192 4.832 4.640 0.000 0.000 0.252 110 D C 0.709 177.145 176.300 0.226 0.000 1.143 110 D CA -0.222 53.864 54.000 0.144 0.000 1.096 110 D CB 0.131 41.016 40.800 0.141 0.000 1.260 110 D HN 0.787 nan 8.370 nan 0.000 0.633 111 E N -1.093 119.187 120.200 0.133 0.000 2.333 111 E HA -0.203 4.147 4.350 0.000 0.000 0.198 111 E C 1.102 177.748 176.600 0.078 0.000 1.007 111 E CA 1.498 57.964 56.400 0.110 0.000 0.845 111 E CB -0.733 29.003 29.700 0.059 0.000 0.766 111 E HN 0.536 nan 8.360 nan 0.000 0.507 112 T N -1.618 112.970 114.554 0.058 0.000 3.148 112 T HA 0.317 4.667 4.350 0.000 0.000 0.253 112 T C 0.724 175.421 174.700 -0.004 0.000 1.134 112 T CA 0.114 62.197 62.100 -0.027 0.000 1.051 112 T CB 0.326 69.092 68.868 -0.169 0.000 0.959 112 T HN 0.279 nan 8.240 nan 0.000 0.525 113 A N 2.688 125.557 122.820 0.081 0.000 2.273 113 A HA 0.668 4.988 4.320 0.000 0.000 0.320 113 A C -2.801 174.752 177.584 -0.053 0.000 1.358 113 A CA -1.974 50.077 52.037 0.023 0.000 0.910 113 A CB 0.494 19.536 19.000 0.070 0.000 1.159 113 A HN 0.198 nan 8.150 nan 0.000 0.526 114 P HA 0.024 nan 4.420 nan 0.000 0.267 114 P C 1.035 178.228 177.300 -0.178 0.000 1.209 114 P CA -0.307 62.742 63.100 -0.085 0.000 0.763 114 P CB 0.665 32.326 31.700 -0.065 0.000 0.816 115 L N 5.033 126.156 121.223 -0.167 0.000 2.081 115 L HA -0.128 4.212 4.340 0.000 0.000 0.212 115 L C 2.185 178.919 176.870 -0.227 0.000 1.080 115 L CA 2.559 57.248 54.840 -0.252 0.000 0.754 115 L CB -1.479 40.524 42.059 -0.093 0.000 0.893 115 L HN 0.512 nan 8.230 nan 0.000 0.433 116 G N -0.849 107.864 108.800 -0.144 0.000 2.442 116 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 116 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 116 G C 1.626 176.425 174.900 -0.169 0.000 1.141 116 G CA 0.691 45.711 45.100 -0.133 0.000 0.763 116 G HN 0.303 nan 8.290 nan 0.000 0.554 117 K N 0.307 120.620 120.400 -0.145 0.000 2.103 117 K HA 0.079 4.399 4.320 0.000 0.000 0.204 117 K C 2.633 179.147 176.600 -0.145 0.000 1.052 117 K CA 0.466 56.706 56.287 -0.077 0.000 0.945 117 K CB -0.847 31.664 32.500 0.019 0.000 0.722 117 K HN 0.273 nan 8.250 nan 0.000 0.443 118 V N 2.155 121.886 119.914 -0.304 0.000 2.287 118 V HA -0.264 3.856 4.120 0.000 0.000 0.248 118 V C 2.254 177.965 176.094 -0.638 0.000 1.053 118 V CA 1.826 63.835 62.300 -0.485 0.000 1.027 118 V CB -0.363 30.983 31.823 -0.796 0.000 0.646 118 V HN 0.344 nan 8.190 nan 0.000 0.447 119 K N -0.582 119.484 120.400 -0.557 0.000 2.062 119 K HA -0.107 4.213 4.320 0.000 0.000 0.205 119 K C 2.084 178.501 176.600 -0.304 0.000 1.051 119 K CA 1.187 57.170 56.287 -0.505 0.000 0.941 119 K CB -0.356 32.014 32.500 -0.217 0.000 0.719 119 K HN 0.285 nan 8.250 nan 0.000 0.440 120 L N 1.254 122.303 121.223 -0.291 0.000 1.976 120 L HA -0.186 4.154 4.340 0.000 0.000 0.209 120 L C 2.160 178.824 176.870 -0.345 0.000 1.071 120 L CA 1.949 56.590 54.840 -0.331 0.000 0.746 120 L CB -0.590 41.182 42.059 -0.479 0.000 0.890 120 L HN 0.252 nan 8.230 nan 0.000 0.432 121 H N -0.862 118.132 119.070 -0.126 0.000 2.462 121 H HA 0.100 4.656 4.556 0.000 0.000 0.292 121 H C 2.053 177.330 175.328 -0.084 0.000 1.049 121 H CA 0.957 56.951 56.048 -0.091 0.000 1.334 121 H CB -0.439 29.271 29.762 -0.087 0.000 1.404 121 H HN 0.539 nan 8.280 nan 0.000 0.544 122 G N 1.253 110.002 108.800 -0.086 0.000 2.402 122 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 122 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 122 G C 1.915 176.882 174.900 0.112 0.000 1.162 122 G CA 0.834 45.906 45.100 -0.046 0.000 0.777 122 G HN 0.253 nan 8.290 nan 0.000 0.539 123 K N 0.865 121.306 120.400 0.068 0.000 2.057 123 K HA 0.001 4.321 4.320 0.000 0.000 0.207 123 K C 2.543 179.184 176.600 0.069 0.000 1.049 123 K CA 1.109 57.463 56.287 0.111 0.000 0.931 123 K CB -0.358 32.181 32.500 0.065 0.000 0.714 123 K HN 0.263 nan 8.250 nan 0.000 0.440 124 R N -0.365 120.157 120.500 0.036 0.000 2.092 124 R HA -0.009 4.331 4.340 0.000 0.000 0.231 124 R C 2.333 178.667 176.300 0.056 0.000 1.119 124 R CA 1.204 57.328 56.100 0.040 0.000 0.970 124 R CB -0.456 29.867 30.300 0.039 0.000 0.864 124 R HN 0.277 nan 8.270 nan 0.000 0.440 125 A N 1.111 123.974 122.820 0.071 0.000 1.930 125 A HA -0.183 4.137 4.320 0.000 0.000 0.217 125 A C 2.230 179.857 177.584 0.071 0.000 1.175 125 A CA 1.820 53.898 52.037 0.068 0.000 0.627 125 A CB -0.575 18.470 19.000 0.074 0.000 0.815 125 A HN 0.436 nan 8.150 nan 0.000 0.443 126 S N -0.074 115.682 115.700 0.093 0.000 2.382 126 S HA -0.180 4.290 4.470 0.000 0.000 0.228 126 S C 1.597 176.234 174.600 0.061 0.000 1.027 126 S CA 1.452 59.705 58.200 0.087 0.000 0.991 126 S CB -0.363 62.902 63.200 0.108 0.000 0.823 126 S HN 0.524 nan 8.310 nan 0.000 0.469 127 E N 2.204 122.436 120.200 0.053 0.000 2.072 127 E HA 0.084 4.434 4.350 0.000 0.000 0.191 127 E C 2.478 179.098 176.600 0.033 0.000 0.985 127 E CA 1.257 57.680 56.400 0.038 0.000 0.801 127 E CB -1.033 28.687 29.700 0.032 0.000 0.750 127 E HN 0.675 nan 8.360 nan 0.000 0.452 128 A N 1.164 124.005 122.820 0.034 0.000 1.902 128 A HA -0.117 4.203 4.320 0.000 0.000 0.217 128 A C 2.383 179.983 177.584 0.026 0.000 1.181 128 A CA 1.100 53.153 52.037 0.026 0.000 0.623 128 A CB -0.697 18.317 19.000 0.024 0.000 0.818 128 A HN 0.190 nan 8.150 nan 0.000 0.443 129 L N -0.879 120.364 121.223 0.034 0.000 2.141 129 L HA -0.133 4.207 4.340 0.000 0.000 0.209 129 L C 3.042 179.937 176.870 0.041 0.000 1.094 129 L CA 0.811 55.673 54.840 0.037 0.000 0.763 129 L CB -0.486 41.601 42.059 0.047 0.000 0.908 129 L HN 0.429 nan 8.230 nan 0.000 0.437 130 A N 0.362 123.206 122.820 0.041 0.000 1.902 130 A HA -0.205 4.115 4.320 0.000 0.000 0.217 130 A C 2.402 180.007 177.584 0.035 0.000 1.181 130 A CA 1.481 53.542 52.037 0.039 0.000 0.623 130 A CB -0.420 18.598 19.000 0.030 0.000 0.818 130 A HN 0.328 nan 8.150 nan 0.000 0.443 131 R N -0.640 119.877 120.500 0.028 0.000 2.075 131 R HA -0.006 4.334 4.340 0.000 0.000 0.232 131 R C 1.990 178.303 176.300 0.021 0.000 1.126 131 R CA 1.511 57.624 56.100 0.023 0.000 0.963 131 R CB -0.476 29.835 30.300 0.017 0.000 0.858 131 R HN 0.561 nan 8.270 nan 0.000 0.435 132 I N 0.655 121.238 120.570 0.021 0.000 2.226 132 I HA -0.251 3.919 4.170 0.000 0.000 0.245 132 I C 2.604 178.736 176.117 0.025 0.000 1.100 132 I CA 1.211 62.521 61.300 0.016 0.000 1.374 132 I CB -0.367 37.641 38.000 0.013 0.000 1.057 132 I HN 0.192 nan 8.210 nan 0.000 0.413 133 A N 0.441 123.286 122.820 0.041 0.000 1.902 133 A HA -0.214 4.106 4.320 0.000 0.000 0.217 133 A C 2.202 179.818 177.584 0.053 0.000 1.181 133 A CA 1.596 53.667 52.037 0.058 0.000 0.623 133 A CB -0.553 18.495 19.000 0.081 0.000 0.818 133 A HN 0.425 nan 8.150 nan 0.000 0.443 134 E N -0.674 119.555 120.200 0.050 0.000 2.038 134 E HA -0.242 4.108 4.350 0.000 0.000 0.195 134 E C 2.103 178.720 176.600 0.029 0.000 1.000 134 E CA 1.406 57.834 56.400 0.047 0.000 0.803 134 E CB -0.176 29.548 29.700 0.040 0.000 0.750 134 E HN 0.808 nan 8.360 nan 0.000 0.448 135 E N 0.453 120.663 120.200 0.017 0.000 2.106 135 E HA -0.167 4.183 4.350 0.000 0.000 0.192 135 E C 2.028 178.622 176.600 -0.010 0.000 0.984 135 E CA 0.813 57.215 56.400 0.004 0.000 0.806 135 E CB -0.031 29.668 29.700 -0.001 0.000 0.750 135 E HN 0.216 nan 8.360 nan 0.000 0.458 136 A N 0.958 123.769 122.820 -0.015 0.000 1.933 136 A HA -0.163 4.157 4.320 0.000 0.000 0.218 136 A C 2.082 179.647 177.584 -0.032 0.000 1.175 136 A CA 1.153 53.162 52.037 -0.047 0.000 0.628 136 A CB -0.510 18.464 19.000 -0.043 0.000 0.814 136 A HN 0.372 nan 8.150 nan 0.000 0.444 137 L N -0.548 120.676 121.223 0.001 0.000 2.044 137 L HA 0.211 4.551 4.340 0.000 0.000 0.205 137 L C 1.481 178.354 176.870 0.005 0.000 1.075 137 L CA 1.679 56.525 54.840 0.009 0.000 0.747 137 L CB -0.519 41.556 42.059 0.026 0.000 0.903 137 L HN 0.265 nan 8.230 nan 0.000 0.435 138 A N 0.835 123.660 122.820 0.008 0.000 2.366 138 A HA 0.473 4.793 4.320 0.000 0.000 0.322 138 A C 0.155 177.739 177.584 0.000 0.000 1.397 138 A CA 0.053 52.094 52.037 0.007 0.000 0.984 138 A CB -0.766 18.242 19.000 0.013 0.000 1.149 138 A HN 0.631 nan 8.150 nan 0.000 0.540 139 N N 0.000 118.699 118.700 -0.001 0.000 1.763 139 N HA 0.000 4.740 4.740 0.000 0.000 0.220 139 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 139 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 139 N HN 0.000 nan 8.380 nan 0.000 0.667